ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate

C21H29N3O5 — CID 3767310

IUPACethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCCC2)N(C)C(=O)NC1c1ccc(O)c(OC)c1
InChIInChI=1S/C21H29N3O5/c1-4-29-20(26)18-15(13-24-10-6-5-7-11-24)23(2)21(27)22-19(18)14-8-9-16(25)17(12-14)28-3/h8-9,12,19,25H,4-7,10-11,13H2,1-3H3,(H,22,27)
InChIKeyFSEXQDRBROQCAO-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.40
Rot. Bonds6

About ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3767310) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3767310
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nameethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCCC2)N(C)C(=O)NC1c1ccc(O)c(OC)c1
InChIInChI=1S/C21H29N3O5/c1-4-29-20(26)18-15(13-24-10-6-5-7-11-24)23(2)21(27)22-19(18)14-8-9-16(25)17(12-14)28-3/h8-9,12,19,25H,4-7,10-11,13H2,1-3H3,(H,22,27)
InChIKeyFSEXQDRBROQCAO-UHFFFAOYSA-N
XLogP2.40
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821842
ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42821477
ethyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93142392
ethyl 4-(diethylaminomethyl)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821405
ethyl 6-(3,4-dimethoxyphenyl)-3-ethyl-4-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821395
ethyl 6-(4-fluorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821575
ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139242
ethyl (6R)-4-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93141022
ethyl 4-[[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821771
ethyl (6S)-4-[(4-acetylpiperazin-1-yl)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139174
ethyl 6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822748
ethyl (6S)-4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139627

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate (CID 3767310) is ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCCC2)N(C)C(=O)NC1c1ccc(O)c(OC)c1.
What is the InChIKey of ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is FSEXQDRBROQCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-4-29-20(26)18-15(13-24-10-6-5-7-11-24)23(2)21(27)22-19(18)14-8-9-16(25)17(12-14)28-3/h8-9,12,19,25H,4-7,10-11,13H2,1-3H3,(H,22,27).
What are the key properties of ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3767310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).